3-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid

C42H58N2O9S — CID 67061834

About 3-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid

3-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 67061834) has the molecular formula C42H58N2O9S and a molecular weight of 767.00 g/mol. Its IUPAC name is 3-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 67061834
• Molecular Formula: C42H58N2O9S
• Molecular Weight: 767.00 g/mol
• Exact Mass: 766.39
• IUPAC Name: 3-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)[C@H](CC(C)(C)C(=O)O)C[C@@H]3c3ccc(COC[C@@H](C)COC)cc3)cc21
• InChI: InChI=1S/C42H58N2O9S/c1-30-8-15-36(16-9-30)54(47,48)44-25-40(53-29-33-12-17-39-38(22-33)43(19-21-52-39)18-7-20-49-5)37(23-35(44)24-42(3,4)41(45)46)34-13-10-32(11-14-34)28-51-27-31(2)26-50-6/h8-17,22,31,35,37,40H,7,18-21,23-29H2,1-6H3,(H,45,46)/t31-,35-,37+,40-/m0/s1
• InChIKey: XQFOCABEIHMBIL-PBMWQCPTSA-N
• XLogP: 6.66
• TPSA: 124.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.00
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid (CID 67061834) is 3-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid is COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)[C@H](CC(C)(C)C(=O)O)C[C@@H]3c3ccc(COC[C@@H](C)COC)cc3)cc21.

What is the InChIKey of 3-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is XQFOCABEIHMBIL-PBMWQCPTSA-N. The full InChI is InChI=1S/C42H58N2O9S/c1-30-8-15-36(16-9-30)54(47,48)44-25-40(53-29-33-12-17-39-38(22-33)43(19-21-52-39)18-7-20-49-5)37(23-35(44)24-42(3,4)41(45)46)34-13-10-32(11-14-34)28-51-27-31(2)26-50-6/h8-17,22,31,35,37,40H,7,18-21,23-29H2,1-6H3,(H,45,46)/t31-,35-,37+,40-/m0/s1.

What are the key properties of 3-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid?

3-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 767.00 g/mol, XLogP of 6.66, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,4R,5R)-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 67061834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).